| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA79666
Max Phase: Preclinical
Molecular Formula: C9H13N5O3
Molecular Weight: 239.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(Cn1cnc2c(O)ncnc21)C(O)CO
Standard InChI: InChI=1S/C9H13N5O3/c10-5(6(16)2-15)1-14-4-13-7-8(14)11-3-12-9(7)17/h3-6,15-16H,1-2,10H2,(H,11,12,17)
Standard InChI Key: YMQWBLRLMCNGGN-UHFFFAOYSA-N
Associated Targets(non-human)
Purine-nucleoside phosphorylase 70 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 239.24 | Molecular Weight (Monoisotopic): 239.1018 | AlogP: -1.79 | #Rotatable Bonds: 4 |
| Polar Surface Area: 130.31 | Molecular Species: BASE | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.73 | CX Basic pKa: 8.96 | CX LogP: -1.84 | CX LogD: -3.44 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.50 | Np Likeness Score: -0.12 |
References
| 1. Niwas S, Chand P, Pathak VP, Montgomery JA.. (1994) Structure-based design of inhibitors of purine nucleoside phosphorylase. 5. 9-Deazahypoxanthines., 37 (15): [PMID:8057293] [10.1021/jm00041a027] |
Source
Source(1):